Crystallography Open Database

Information card for entry 4514133

Preview

Coordinates	4514133.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Lithium hydrogen maleate
Formula	C4 H7 Li O6
Calculated formula	C4 H7 Li O6
SMILES	[Li+].O.O=C(O)/C=C\C(=O)[O-].O
Title of publication	Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations
Authors of publication	Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
Journal of publication	Crystal Growth & Design
Year of publication	2017
Journal volume	17
Journal issue	7
Pages of publication	3812
a	5.8334 ± 0.0012 Å
b	5.9257 ± 0.0012 Å
c	18.803 ± 0.004 Å
α	90°
β	91.3 ± 0.03°
γ	90°
Cell volume	649.8 ± 0.2 Å³
Cell temperature	25 K
Ambient diffraction temperature	12 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for all reflections	0.1635
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	0.9997
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199568 (current)	2017-08-05	cif/ Updating files of 4514126, 4514127, 4514128, 4514129, 4514130, 4514131, 4514132, 4514133 Original log message: Adding full bibliography for 4514126--4514133.cif.	4514133.cif
197085	2017-06-01	cif/ Adding structures of 4514133 via cif-deposit CGI script.	4514133.cif